2-(4-aminophenyl)-N-methylethane-1-sulfonamide

• ChemBase ID: 67275
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(ccc(cc1)N)CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCc1ccc(cc1)N
• InChI: InChI=1S/C9H14N2O2S/c1-11-14(12,13)7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7,10H2,1H3
• InChIKey: SDXLSPCIRDEJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-methylethanesulfonamide
• Synonyms: 4-Amino-N-methylbenzeneethanesulfonamide

Database IDs

• CAS Number: 98623-16-6
• MDL Number: MFCD11617304
• PubChem SID: 162033011
• PubChem CID: 13475768

CALCULATED PROPERTIES

• Acid pKa: 11.654139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0030769
• LogD (pH = 7.4): 0.024521977
• Log P: 0.024824135
• Molar Refractivity: 57.1554 cm^3
• Polarizability: 22.315363 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%